(E)-2-Cyano-3-(3,6-dichloropyridin-2-yl)-N-(1-(4-(2-morpholinoethoxy)phenyl)butyl)acrylamide

Introduction

CAS No. :	1699750-95-2	MDL No. :	MFCD31692368
Formula :	C25H28Cl2N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IIKVQQNZHGBYGQ-KNTRCKAVSA-N
M.W :	503.42	Pubchem ID :	91669215
Synonyms :		Chemical Name :	(E)-2-Cyano-3-(3,6-dichloropyridin-2-yl)-N-(1-(4-(2-morpholinoethoxy)phenyl)butyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	136.74
TPSA :	87.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.38
Log Po/w (XLOGP3) :	4.52
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	5.36
Consensus Log Po/w :	3.97

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.34
Solubility :	0.00228 mg/ml ; 0.00000453 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.08
Solubility :	0.00042 mg/ml ; 0.000000834 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.75
Solubility :	0.00000897 mg/ml ; 0.0000000178 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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